ACCESSION: MSBNK-RIKEN-PR310500
RECORD_TITLE: 3,5-Dimethoxycinnamic acid; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-1

CH$NAME: 3,5-Dimethoxycinnamic acid
CH$COMPOUND_CLASS: Coumaric acid and derivatives
CH$FORMULA: C₁₁H₁₂O₄
CH$EXACT_MASS: 208.213
CH$SMILES: COC1=CC(C=CC(O)=O)=CC(OC)=C1
CH$IUPAC: InChI=1S/C11H12O4/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2/h3-7H,1-2H3,(H,12,13)
CH$LINK: INCHIKEY VLSRUFWCGBMYDJ-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.26
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 209.08084

PK$SPLASH: splash10-0006-0910000000-4568ffab621d1e70778b
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  89.02244 25.0 15
  90.0423 27.0 17
  91.04118 18.0 11
  91.05169 28.0 17
  91.05799 25.0 15
  97.20684 22.0 14
  105.03048 36.0 22
  105.05978 20.0 12
  105.06653 18.0 11
  118.04045 30.0 19
  119.0531 57.0 35
  120.05696 132.0 82
  121.05654 17.0 11
  133.0313 89.0 55
  133.03902 26.0 16
  133.06586 47.0 29
  135.07732 30.0 19
  137.05911 25.0 15
  139.07047 25.0 15
  139.09444 20.0 12
  147.04337 27.0 17
  148.04454 223.0 138
  148.05284 413.0 255
  148.06505 43.0 27
  149.05246 26.0 16
  149.06226 32.0 20
  150.06903 23.0 14
  161.05901 26.0 16
  163.05495 18.0 11
  163.06747 67.0 41
  163.07654 169.0 104
  163.09007 69.0 43
  164.07971 26.0 16
  165.04587 74.0 46
  165.09227 20.0 12
  167.06985 112.0 69
  176.03304 20.0 12
  176.04941 59.0 36
  177.05583 29.0 18
  191.04625 27.0 17
  191.07106 1617.0 999
  191.08928 55.0 34
  192.07172 157.0 97
  193.07484 78.0 48
  194.07179 32.0 20
  207.06076 43.0 27
  207.06923 23.0 14
  208.07027 18.0 11
  208.08852 25.0 15
  209.07761 689.0 426
//